1-methyl-4-[5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine

• ChemBase编号: 422807
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C19H27N5OS/c1-13-5-4-6-24(11-13)19(25)16-14(2)15-17(20-12-21-18(15)26-16)23-9-7-22(3)8-10-23/h12-13H,4-11H2,1-3H3
• InChIKey: KCYUPHBRQXPUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine
• IUPAC传统名: 1-methyl-4-[5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine
• 别名: 5-methyl-4-(4-methyl-1-piperazinyl)-6-[(3-methyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.010086
• LogD (pH = 7.4): 2.6480117
• Log P: 3.0020354
• 摩尔折射率: 107.1179 cm^3
• 极化性: 40.135498 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.25
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2